Adapters now also return lattice information for structures that are periodic in 1 or 2 dimensions. #1233
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…al_coordinates function are generated correctly. 2. Added support to the cif, pymatgen and proteindatabank adapters for generating lattice data for structures that are not periodic in all three dimensions.
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@@ Coverage Diff @@
## master #1233 +/- ##
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+ Coverage 90.81% 90.90% +0.08%
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Files 72 72
Lines 4357 4364 +7
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+ Hits 3957 3967 +10
+ Misses 400 397 -3
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…rk under python 3.7. Also nperiodic_dimensions is now calculated in the function null_lattice_vector_structure.
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ml-evs
approved these changes
Aug 26, 2022
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Well, there's no objections from anyone else, so this is fine with me. Thanks @JPBergsma
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This PR fixes a bug in testing whether fractional coordinates are generated correctly, and enables the returning of lattice information in the pymatgen, proteindatabank and cif adapters for structures that are periodic in less than three dimensions.
closes #1232 closes #1212